ethyl 4-(4-methoxyphenyl)-1,3,6-trimethyl-2-sulfanylidene-4H-pyrimidine-5-carboxylate

C17H22N2O3S — CID 4008637

IUPACethyl 4-(4-methoxyphenyl)-1,3,6-trimethyl-2-sulfanylidene-4H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(C)C(=S)N(C)C1c1ccc(OC)cc1
InChIInChI=1S/C17H22N2O3S/c1-6-22-16(20)14-11(2)18(3)17(23)19(4)15(14)12-7-9-13(21-5)10-8-12/h7-10,15H,6H2,1-5H3
InChIKeyXQJYJJIANUUHCL-UHFFFAOYSA-N
MW334.44 g/mol
LogP2.74
Rot. Bonds4

About ethyl 4-(4-methoxyphenyl)-1,3,6-trimethyl-2-sulfanylidene-4H-pyrimidine-5-carboxylate

ethyl 4-(4-methoxyphenyl)-1,3,6-trimethyl-2-sulfanylidene-4H-pyrimidine-5-carboxylate (PubChem CID 4008637) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is ethyl 4-(4-methoxyphenyl)-1,3,6-trimethyl-2-sulfanylidene-4H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-methoxyphenyl)-1,3,6-trimethyl-2-sulfanylidene-4H-pyrimidine-5-carboxylate
PubChem CID4008637
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Nameethyl 4-(4-methoxyphenyl)-1,3,6-trimethyl-2-sulfanylidene-4H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(C)C(=S)N(C)C1c1ccc(OC)cc1
InChIInChI=1S/C17H22N2O3S/c1-6-22-16(20)14-11(2)18(3)17(23)19(4)15(14)12-7-9-13(21-5)10-8-12/h7-10,15H,6H2,1-5H3
InChIKeyXQJYJJIANUUHCL-UHFFFAOYSA-N
XLogP2.74
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methoxyphenyl)-1,3,6-trimethyl-2-sulfanylidene-4H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(4-methoxyphenyl)-1,3,6-trimethyl-2-sulfanylidene-4H-pyrimidine-5-carboxylate (CID 4008637) is ethyl 4-(4-methoxyphenyl)-1,3,6-trimethyl-2-sulfanylidene-4H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-methoxyphenyl)-1,3,6-trimethyl-2-sulfanylidene-4H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-methoxyphenyl)-1,3,6-trimethyl-2-sulfanylidene-4H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(C)C(=S)N(C)C1c1ccc(OC)cc1.
What is the InChIKey of ethyl 4-(4-methoxyphenyl)-1,3,6-trimethyl-2-sulfanylidene-4H-pyrimidine-5-carboxylate?
The InChIKey is XQJYJJIANUUHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-6-22-16(20)14-11(2)18(3)17(23)19(4)15(14)12-7-9-13(21-5)10-8-12/h7-10,15H,6H2,1-5H3.
What are the key properties of ethyl 4-(4-methoxyphenyl)-1,3,6-trimethyl-2-sulfanylidene-4H-pyrimidine-5-carboxylate?
ethyl 4-(4-methoxyphenyl)-1,3,6-trimethyl-2-sulfanylidene-4H-pyrimidine-5-carboxylate has a molecular weight of 334.44 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methoxyphenyl)-1,3,6-trimethyl-2-sulfanylidene-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 4008637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).